ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C24H30N4O5 — CID 59086113

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C24H30N4O5/c1-3-33-22(30)14-11-18(10-13-21(25)29)27-24(32)20(15-17-7-5-4-6-8-17)28-23(31)19-12-9-16(2)26-19/h4-9,11-12,14,18,20,26H,3,10,13,15H2,1-2H3,(H2,25,29)(H,27,32)(H,28,31)/b14-11+/t18-,20-/m0/s1
InChIKeyDSRMLJIRASAYAH-SZNDVJGKSA-N
MW454.53 g/mol
LogP1.53
Rot. Bonds12

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 59086113) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID59086113
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C24H30N4O5/c1-3-33-22(30)14-11-18(10-13-21(25)29)27-24(32)20(15-17-7-5-4-6-8-17)28-23(31)19-12-9-16(2)26-19/h4-9,11-12,14,18,20,26H,3,10,13,15H2,1-2H3,(H2,25,29)(H,27,32)(H,28,31)/b14-11+/t18-,20-/m0/s1
InChIKeyDSRMLJIRASAYAH-SZNDVJGKSA-N
XLogP1.53
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10165610
ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 10281349
ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10188564
ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 20769097
ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977005
ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977000
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 91179181
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478288
methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6479819
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 59086113) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)[nH]1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is DSRMLJIRASAYAH-SZNDVJGKSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-3-33-22(30)14-11-18(10-13-21(25)29)27-24(32)20(15-17-7-5-4-6-8-17)28-23(31)19-12-9-16(2)26-19/h4-9,11-12,14,18,20,26H,3,10,13,15H2,1-2H3,(H2,25,29)(H,27,32)(H,28,31)/b14-11+/t18-,20-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 454.53 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 59086113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).